4-(cyclopropylmethyl)-N-(3,5-dibromophenyl)-1,4-diazepane-1-carboxamide

C16H21Br2N3O — CID 141138542

IUPAC4-(cyclopropylmethyl)-N-(3,5-dibromophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cc(Br)cc(Br)c1)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C16H21Br2N3O/c17-13-8-14(18)10-15(9-13)19-16(22)21-5-1-4-20(6-7-21)11-12-2-3-12/h8-10,12H,1-7,11H2,(H,19,22)
InChIKeySVCUVNXWRIMFHW-UHFFFAOYSA-N
MW431.17 g/mol
LogP4.16
Rot. Bonds3

About 4-(cyclopropylmethyl)-N-(3,5-dibromophenyl)-1,4-diazepane-1-carboxamide

4-(cyclopropylmethyl)-N-(3,5-dibromophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 141138542) has the molecular formula C16H21Br2N3O and a molecular weight of 431.17 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-N-(3,5-dibromophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-N-(3,5-dibromophenyl)-1,4-diazepane-1-carboxamide
PubChem CID141138542
Molecular FormulaC16H21Br2N3O
Molecular Weight431.17 g/mol
Exact Mass429.01
IUPAC Name4-(cyclopropylmethyl)-N-(3,5-dibromophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cc(Br)cc(Br)c1)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C16H21Br2N3O/c17-13-8-14(18)10-15(9-13)19-16(22)21-5-1-4-20(6-7-21)11-12-2-3-12/h8-10,12H,1-7,11H2,(H,19,22)
InChIKeySVCUVNXWRIMFHW-UHFFFAOYSA-N
XLogP4.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.17
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 68996350
4-(cyclopropylmethyl)-N-pyridin-4-ylpiperazine-1-carboxamide
CID 47071641
4-(azepan-1-ylmethyl)-N-(4-methylphenyl)piperidine-1-carboxamide
CID 20907581
N-(3-fluoro-5-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 75442945
(5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
CID 55956730
N-(3,5-dichloro-4-methylphenyl)-4-(oxolan-3-ylmethyl)piperazine-1-carboxamide
CID 126788376
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
CID 95751379
2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]thiophene-3-carboxylic acid
CID 63114341
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 95751596
N-(4-acetamidophenyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 86800649
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95751558
ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 6625829

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-N-(3,5-dibromophenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(cyclopropylmethyl)-N-(3,5-dibromophenyl)-1,4-diazepane-1-carboxamide (CID 141138542) is 4-(cyclopropylmethyl)-N-(3,5-dibromophenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(cyclopropylmethyl)-N-(3,5-dibromophenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(cyclopropylmethyl)-N-(3,5-dibromophenyl)-1,4-diazepane-1-carboxamide is O=C(Nc1cc(Br)cc(Br)c1)N1CCCN(CC2CC2)CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-N-(3,5-dibromophenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is SVCUVNXWRIMFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2N3O/c17-13-8-14(18)10-15(9-13)19-16(22)21-5-1-4-20(6-7-21)11-12-2-3-12/h8-10,12H,1-7,11H2,(H,19,22).
What are the key properties of 4-(cyclopropylmethyl)-N-(3,5-dibromophenyl)-1,4-diazepane-1-carboxamide?
4-(cyclopropylmethyl)-N-(3,5-dibromophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 431.17 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-N-(3,5-dibromophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 141138542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).